GENERAL INFO

Title: 000215633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.751445444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9759 3.0119 -1.0785 5.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9237 -143.9920 -135.6301 -7.4139 -6.7611 -3.7221

JOB |

Energies

Energy Value Units
SCF Done: -958.751422198 Eh
Zero-point correction 0.371496 Eh
Thermal correction to Energy 0.392537 Eh
Thermal correction to Enthalpy 0.393481 Eh
Thermal correction to Gibbs Free Energy 0.320643 Eh
Sum of electronic and zero-point Energies -958.379926 Eh
Sum of electronic and thermal Energies -958.358885 Eh
Sum of electronic and thermal Enthalpies -958.357941 Eh
Sum of electronic and thermal Free Energies -958.430780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9786 -3.0657 -0.9037 5.1034

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9068 -143.8182 -136.1159 -7.5037 6.5979 4.1773

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